methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate

C18H15N3O3 — CID 3156377

IUPACmethyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C18H15N3O3/c1-23-18(22)11-4-2-10(3-5-11)16-13-7-6-12(20)8-15(13)24-17(21)14(16)9-19/h2-8,16H,20-21H2,1H3
InChIKeyGYZCAXDKPHVTRN-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.27
Rot. Bonds2

About methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate

methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate (PubChem CID 3156377) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate
PubChem CID3156377
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Namemethyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1
InChIInChI=1S/C18H15N3O3/c1-23-18(22)11-4-2-10(3-5-11)16-13-7-6-12(20)8-15(13)24-17(21)14(16)9-19/h2-8,16H,20-21H2,1H3
InChIKeyGYZCAXDKPHVTRN-UHFFFAOYSA-N
XLogP2.27
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate?
The IUPAC name of methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate (CID 3156377) is methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate.
What is the SMILES notation for methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate?
The canonical SMILES for methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc1.
What is the InChIKey of methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate?
The InChIKey is GYZCAXDKPHVTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-23-18(22)11-4-2-10(3-5-11)16-13-7-6-12(20)8-15(13)24-17(21)14(16)9-19/h2-8,16H,20-21H2,1H3.
What are the key properties of methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate?
methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate has a molecular weight of 321.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,7-diamino-3-cyano-4H-chromen-4-yl)benzoate is sourced from PubChem (CID 3156377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).